Compound Detail
CHEMBL163040
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Basic Information
| ChEMBL ID | CHEMBL163040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXXYOXYJJIVXSW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
315.8
MW (Da)
4.11
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.89
EC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| Vero CHEMBL391 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4667 | hr | Homo sapiens |
| T1/2 | 0.3167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1300.0 | nM | 5.89 | Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A recept... | 11262085 |
| Adenosine receptor A1 | Ki | = | 1700.0 | nM | 5.77 | Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical... | 11262085 |
| Adenosine receptor A3 | Ki | = | 4600.0 | nM | 5.34 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... | 11262085 |
| Vero | EC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against african green monkey Vero cells after 72 hrs by MTT assay | 24075144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24075144 | 10.1016/j.bmc.2013.08.048 | Mycobacterium tuberculosis | 3 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | Liver microsomes | 2 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A1 | 1 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A2a | 1 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A3 | 1 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | Liver | 1 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | ADMET | 1 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | Vero | 1 |
Data from ChEMBL 36 via Core Engine